2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C23H19Cl2F3N6S — CID 42641691

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C23H19Cl2F3N6S/c24-16-2-1-3-17(25)15(16)12-18-31-19-20(30-14-6-4-13(5-7-14)23(26,27)28)32-22(33-21(19)35-18)34-10-8-29-9-11-34/h1-7,29H,8-12H2,(H,30,32,33)
InChIKeyXMXDYMSAXHOCCU-UHFFFAOYSA-N
MW539.41 g/mol
LogP6.16
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 42641691) has the molecular formula C23H19Cl2F3N6S and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID42641691
Molecular FormulaC23H19Cl2F3N6S
Molecular Weight539.41 g/mol
Exact Mass538.07
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C23H19Cl2F3N6S/c24-16-2-1-3-17(25)15(16)12-18-31-19-20(30-14-6-4-13(5-7-14)23(26,27)28)32-22(33-21(19)35-18)34-10-8-29-9-11-34/h1-7,29H,8-12H2,(H,30,32,33)
InChIKeyXMXDYMSAXHOCCU-UHFFFAOYSA-N
XLogP6.16
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 42641691) is 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is XMXDYMSAXHOCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N6S/c24-16-2-1-3-17(25)15(16)12-18-31-19-20(30-14-6-4-13(5-7-14)23(26,27)28)32-22(33-21(19)35-18)34-10-8-29-9-11-34/h1-7,29H,8-12H2,(H,30,32,33).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 539.41 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-5-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 42641691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).